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NCID-ZINC05045883

 MMsINC code: MMs02431363
Type: Neutral
Formula: C26H20O13
SMILES:   O1C(=Cc2c(C1=O)c(O)c1OC3(Oc4c(C3)c(O)c3c(C(=O)C(OC)CC3=O)c4O
)CC(O)c1c2)C(OC)=O
InChI:   InChI=1/C26H20O13/c1-35-13-5-11(27)16-17(19(13)30)21(32)23-10(18(16)29)6-26(39-23)7-12(28)9-3-8-4-14(24(33)36-2)37-25(34)15(8)20(31)22(9)38-26/h3-4,12-13,28-29,31-32H,5-7H2,1-2H3/t12-,13+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.433 g/mol  logS: -5.14269  SlogP: 1.51457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888753  Sterimol/B1: 2.54849  Sterimol/B2: 3.01464  Sterimol/B3: 6.6742
  Sterimol/B4: 7.56133  Sterimol/L: 21.173 
 
 Surface and Volume Properties
  Accessible surface: 775.525  Positive charged surface: 536.789  Negative charged surface: 238.737  Volume: 436.625
  Hydrophobic surface: 446.28  Hydrophilic surface: 329.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.